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在氧化微塑料表面上吸附芳香有机物质的界面量子化学特征

Zongyi Tan¹, Haiyang Deng², Huali Ou¹

¹Guangdong Key Laboratory of Environmental Pollution and Health, Center for Environmental Microplastics Studies, School of Environment, Jinan University, Guangzhou 511443, China; Key Laboratory of Philosophy and Social Science in Guangdong Province of Community of Life for Man and Nature, Jinan University, Guangzhou 511443, China.

|January 6, 2024

概括

老化增强了微塑料 (MPs) 对等有机污染物的吸附. 密度功能理论 (DFT) 模拟显示,老年MP的氧化组增加了吸附能量和对这些污染物的亲和力.

科学领域:

环境化学环境化学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

评估微塑料 (MP) 污染物吸附是复杂和资源密集的.
了解老年国会议员吸附机制对于环境风险评估至关重要.

研究的目的:

研究微塑料在老化前后的吸附能力和机制.
为了全面分析,将实验室实验与模型模拟相结合.

主要方法:

使用老化和原始聚乙烯 (PE) 和聚乙烯 (PVC) MP 的实验室吸附实验.
密度功能理论 (DFT) 模拟来分析吸附点,能量和电荷密度.
研究了,和二醇的吸附.

主要成果:

陈旧的PE和PVCMP显示了,和纳的吸附能力增加.
DFT模拟表明,老年MP的氧化组增强了吸附能量和亲和力.
范德瓦尔斯力和π键相互作用是吸附过程中的关键因素.

结论:

衰老显著改变了MP表面的特性,增强了它们对有机污染物的吸附.
DFT模拟有效预测MP吸附性能因老化而发生的变化.
这种综合方法提供了一种更有效的方法来研究MP污染物相互作用.

关键词:

吸附方式吸附方式吸附方式衰老的衰老衰老的衰老密度函数理论密度函数理论微塑料是一种微塑料.模拟模拟是为了模拟.

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